2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

C17H16N4O3S — CID 167816023

IUPAC2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cn1nccc1-c1ccccc1)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C17H16N4O3S/c22-15(18-8-7-16-20-13(11-25-16)17(23)24)10-21-14(6-9-19-21)12-4-2-1-3-5-12/h1-6,9,11H,7-8,10H2,(H,18,22)(H,23,24)
InChIKeyWVXDXJFHSYSECU-UHFFFAOYSA-N
MW356.41 g/mol
LogP2.06
Rot. Bonds7

About 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid

2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 167816023) has the molecular formula C17H16N4O3S and a molecular weight of 356.41 g/mol. Its IUPAC name is 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID167816023
Molecular FormulaC17H16N4O3S
Molecular Weight356.41 g/mol
Exact Mass356.09
IUPAC Name2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESO=C(Cn1nccc1-c1ccccc1)NCCc1nc(C(=O)O)cs1
InChIInChI=1S/C17H16N4O3S/c22-15(18-8-7-16-20-13(11-25-16)17(23)24)10-21-14(6-9-19-21)12-4-2-1-3-5-12/h1-6,9,11H,7-8,10H2,(H,18,22)(H,23,24)
InChIKeyWVXDXJFHSYSECU-UHFFFAOYSA-N
XLogP2.06
TPSA97.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.41
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[[2-(2-oxopyrimidin-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375434
2-[2-(3-aminopropanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374025
2-[2-[(2-pyridin-4-ylacetyl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 66375396
2-(5-aminotetrazol-1-yl)-N-[2-(4-phenyl-1,3-thiazol-2-yl)ethyl]acetamide
CID 131902251
2-[2-oxo-2-(2-phenylethylamino)ethyl]pyrazole-3-carboxylic acid
CID 19485535
2-[2-(pent-4-enoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373116
2-[2-[[2-(2-methoxyethylamino)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid
CID 79291389
2-[2-(pyridine-3-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373470
2-[2-(1H-pyrrole-2-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374654
2-[2-(morpholine-4-carbonylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66373497
2-[2-(heptanoylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 66374838
2-[2-oxo-2-(propylamino)ethyl]-1,3-thiazole-4-carboxylic acid
CID 82154993

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 167816023) is 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is O=C(Cn1nccc1-c1ccccc1)NCCc1nc(C(=O)O)cs1.
What is the InChIKey of 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is WVXDXJFHSYSECU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O3S/c22-15(18-8-7-16-20-13(11-25-16)17(23)24)10-21-14(6-9-19-21)12-4-2-1-3-5-12/h1-6,9,11H,7-8,10H2,(H,18,22)(H,23,24).
What are the key properties of 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 356.41 g/mol, XLogP of 2.06, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-(5-phenylpyrazol-1-yl)acetyl]amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 167816023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).